3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C23H27ClN4OS — CID 1138287

IUPAC3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3cccc(Cl)c3)cc12
InChIInChI=1S/C23H27ClN4OS/c1-15-8-9-16(2)21-20(15)12-17(22(29)26-21)14-28(11-10-27(3)4)23(30)25-19-7-5-6-18(24)13-19/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyHOBSRDJEGISVAT-UHFFFAOYSA-N
MW443.02 g/mol
LogP4.56
Rot. Bonds6

About 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1138287) has the molecular formula C23H27ClN4OS and a molecular weight of 443.02 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1138287
Molecular FormulaC23H27ClN4OS
Molecular Weight443.02 g/mol
Exact Mass442.16
IUPAC Name3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3cccc(Cl)c3)cc12
InChIInChI=1S/C23H27ClN4OS/c1-15-8-9-16(2)21-20(15)12-17(22(29)26-21)14-28(11-10-27(3)4)23(30)25-19-7-5-6-18(24)13-19/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyHOBSRDJEGISVAT-UHFFFAOYSA-N
XLogP4.56
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.02
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374885
3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172724
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-(2-hydroxyethyl)thiourea
CID 3184484
3-(3-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1374900
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172541
3-(3-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]thiourea
CID 3177259
1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141821
1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea
CID 3177018
3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3353793
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea
CID 862204
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172503
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea
CID 1141860

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1138287) is 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1ccc(C)c2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3cccc(Cl)c3)cc12.
What is the InChIKey of 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is HOBSRDJEGISVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4OS/c1-15-8-9-16(2)21-20(15)12-17(22(29)26-21)14-28(11-10-27(3)4)23(30)25-19-7-5-6-18(24)13-19/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,30)(H,26,29).
What are the key properties of 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 443.02 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1138287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).